PRD_001175
Summary
| Name: | P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid |
| Synonyms: | N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide |
| Formula: | C19 H32 N3 O5 P |
| Formal charge: | 0 |
| Fomular weight: | 413.448 |
| Component type: | NON-POLYMER |
| Polymer sequences: | PHQ, PGL, LEU, IBN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H32N3O5P/c1-14(2)10-17(18(23)20-11-15(3)4)22-28(25,26)13-21-19(24)27-12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,20,23)(H,21,24)(H2,22,25,26)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | CPLUMPZGNQOEMH-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES | CACTVS | 3.385 | CC(C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@@H](C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
